DFT-D is not implemented in SIESTA.
For most weakly bound systems LDA can give a good idea about what could
you expect with vdW (LDA even overestimates the binding).
In simple cases you can add vdW from empirical forcefields, before or
after actual DFT calculations.
What is your system of inter
10/6/2008 16:55
To: SIESTA-L@listserv.uam.es
Subject: Re: [SIESTA-L] DFT-D in SIESTA
DFT-D is not implemented in SIESTA.
For most weakly bound systems LDA can give a good idea about what could
you expect with vdW (LDA even overestimates the binding).
In simple cases you can add vdW from empiri
Hi Alexander,
As far as I know, it is not implemented in the current distributed
version. Can you send the references on that? I'd like to see how it's
done, just out of curiosity.
Marcos
Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
Abramov, Alexander V
> Dear SIESTA
Subject: Re: [SIESTA-L] DFT-D in SIESTA
Hi Alexander,
As far as I know, it is not implemented in the current distributed
version. Can you send the references on that? I'd like to see how it's
done, just out of curiosity.
Marcos
Vous avez écrit / You have written / Lei ha scri
Dear SIESTA users and developers,
Could anyone please comment on any way to account for van der Waals
interactions in calculations with the DFT (known as DFT-D or DFT with
dispersion) in SIESTA. Is DFT-D implemented in SIESTA? Is it documented? Is it
available in the current distribution?
Rega
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